Orbital tools

OrbTools

A collection of tools for working with orbitals

guess_orb(EC::ECInfo, guess::Symbol)

Calculate starting guess for MO coefficients. Type of initial guess for MO coefficients is given by guess.

See ScfOptions.guess for possible values.

load_orbitals(EC::ECInfo, orbsfile::String="")

Load (last) orbitals.

• from file orbsfile if not empty
• from file WfOptions.orb if not empty
• error if all files are empty

Returns ::SpinMatrix.

load_positron_epsilon(EC::ECInfo, epsfile::String="")

Load (last) positron orbital energies.

• from file epsfile if not empty
• from file WfOptions.ϵ_pos if not empty
• error if all files are empty

Returns ::SpinMatrix.

load_positron_orbitals(EC::ECInfo, orbsfile::String="")

Load (last) positron orbitals.

• from file orbsfile if not empty
• from file WfOptions.orb_pos if not empty
• error if all files are empty

Returns ::SpinMatrix.

normalize_phase!(cMO)

Normalize the phase of the MO coefficients in cMO.

The phase is chosen such that the first largest coefficient is positive.

orbital_energies(EC::ECInfo, spincase::Symbol=:α)

Return orbital energies for a given spincase∈{:α,:β}.

rotate_orbs(EC::ECInfo, orb1, orb2, angle=90; spin::Symbol=:α)

Rotate orbitals orb1 and orb2 from WfOptions.orb by angle degrees. For unrestricted orbitals, spin can be :α or :β.

rotate_orbs!(cMO::Matrix, orb1, orb2, angle=90)

Rotate orbitals orb1 and orb2 from cMO by angle degrees.

cMO is a matrix of MO coefficients.

show_orbitals(EC::ECInfo, range=nothing)

Print the MO coefficients in WfOptions.orb with respect to the atomic orbitals.

range is a range of molecular orbitals to be printed.

show_orbitals(EC::ECInfo, cMO::Matrix, basis::BasisSet, range=1:size(cMO,2)

Print the MO coefficients in cMO with respect to the atomic orbitals in basis.

range is a range of molecular orbitals to be printed.

guess_hcore(EC::ECInfo)

Guess MO coefficients from core Hamiltonian.

guess_pos_hcore(EC::ECInfo)

Guess MO coefficients for positron from core Hamiltonian.

guess_positron(EC::ECInfo)

Initialize positron MO coefficients as zeroes.

guess_sad(EC::ECInfo)

Guess MO coefficients from atomic densities.